4-[cyclopropyl(methyl)sulfamoyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide

C20H18N4O5S2 — CID 41363905

IUPAC4-[cyclopropyl(methyl)sulfamoyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESCN(C1CC1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C20H18N4O5S2/c1-23(15-7-8-15)31(28,29)17-9-5-13(6-10-17)19(25)22-20-21-18(12-30-20)14-3-2-4-16(11-14)24(26)27/h2-6,9-12,15H,7-8H2,1H3,(H,21,22,25)
InChIKeyIFIIHBYBRVRKCM-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.75
Rot. Bonds7

About 4-[cyclopropyl(methyl)sulfamoyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide

4-[cyclopropyl(methyl)sulfamoyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 41363905) has the molecular formula C20H18N4O5S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is 4-[cyclopropyl(methyl)sulfamoyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[cyclopropyl(methyl)sulfamoyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID41363905
Molecular FormulaC20H18N4O5S2
Molecular Weight458.52 g/mol
Exact Mass458.07
IUPAC Name4-[cyclopropyl(methyl)sulfamoyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESCN(C1CC1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C20H18N4O5S2/c1-23(15-7-8-15)31(28,29)17-9-5-13(6-10-17)19(25)22-20-21-18(12-30-20)14-3-2-4-16(11-14)24(26)27/h2-6,9-12,15H,7-8H2,1H3,(H,21,22,25)
InChIKeyIFIIHBYBRVRKCM-UHFFFAOYSA-N
XLogP3.75
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134
4-ethylsulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 7295253
4-[cyclopentyl(methyl)sulfamoyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 18584062
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[cyclohexyl(methyl)sulfamoyl]benzamide
CID 5078393
4-[cyclohexyl(methyl)sulfamoyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 4099174
N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-4-[cyclopropyl(methyl)sulfamoyl]benzamide
CID 41363909
methyl 4-[2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-1,3-thiazol-4-yl]benzoate
CID 3450897
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733841
4-[cyclohexyl(methyl)sulfamoyl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3260763
4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 55334199
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 35804756
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(methyl)sulfamoyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-[cyclopropyl(methyl)sulfamoyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide (CID 41363905) is 4-[cyclopropyl(methyl)sulfamoyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-[cyclopropyl(methyl)sulfamoyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-[cyclopropyl(methyl)sulfamoyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide is CN(C1CC1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1.
What is the InChIKey of 4-[cyclopropyl(methyl)sulfamoyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is IFIIHBYBRVRKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S2/c1-23(15-7-8-15)31(28,29)17-9-5-13(6-10-17)19(25)22-20-21-18(12-30-20)14-3-2-4-16(11-14)24(26)27/h2-6,9-12,15H,7-8H2,1H3,(H,21,22,25).
What are the key properties of 4-[cyclopropyl(methyl)sulfamoyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
4-[cyclopropyl(methyl)sulfamoyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 458.52 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(methyl)sulfamoyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 41363905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).